structure of potcat file

Question on input files/tags, interpreting output, etc.

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KWH
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structure of potcat file

#1 Post by KWH » Mon May 04, 2020 5:47 pm

I searched the forum for "potcar" "Structure of Potcar file" and "potcar parameters' but only got the generic response that my query was too general. Unfortunately, I don't know how else to ask for the structure of the potcar file! My question is: What are the individual entries and their meaning?

Any help will be appreciated.

ferenc_karsai
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Re: structure of potcat file

#2 Post by ferenc_karsai » Tue May 26, 2020 6:38 am

There is no official documentation of the POTCAR file, but it will come in future.
The lack of documentation is also due to the complicated procedure of constructing a PAW/pseudo potential.
Most of the parameters must not be touched by the user and the most important entries in the POTCAR file should be self-explanatory.

Which entries are bugging you?

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